trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide

C17H21N3O3 — CID 7798430

IUPACtrans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)N/N=C\c2ccc([N+](=O)[O-])cc2)C1(C)C
InChIInChI=1S/C17H21N3O3/c1-11(2)9-14-15(17(14,3)4)16(21)19-18-10-12-5-7-13(8-6-12)20(22)23/h5-10,14-15H,1-4H3,(H,19,21)/b18-10-/t14-,15-/m1/s1
InChIKeyMQNYUOGAJXCNIN-SMZSATKYSA-N
MW315.37 g/mol
LogP3.28
Rot. Bonds5

About trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide

trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 7798430) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID7798430
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nametrans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)N/N=C\c2ccc([N+](=O)[O-])cc2)C1(C)C
InChIInChI=1S/C17H21N3O3/c1-11(2)9-14-15(17(14,3)4)16(21)19-18-10-12-5-7-13(8-6-12)20(22)23/h5-10,14-15H,1-4H3,(H,19,21)/b18-10-/t14-,15-/m1/s1
InChIKeyMQNYUOGAJXCNIN-SMZSATKYSA-N
XLogP3.28
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 100851403
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5022833
(1R,4Z,8R)-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 11914006
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6944937
trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7241718
N'-[(Z)-(4-nitrophenyl)methylideneamino]-N-propyloxamide
CID 5363154
(3S,6R)-N-[(Z)-(4-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 6990543

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide (CID 7798430) is trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide is CC(C)=C[C@@H]1[C@H](C(=O)N/N=C\c2ccc([N+](=O)[O-])cc2)C1(C)C.
What is the InChIKey of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is MQNYUOGAJXCNIN-SMZSATKYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(2)9-14-15(17(14,3)4)16(21)19-18-10-12-5-7-13(8-6-12)20(22)23/h5-10,14-15H,1-4H3,(H,19,21)/b18-10-/t14-,15-/m1/s1.
What are the key properties of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide?
trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 7798430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).