cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

C17H15N3O3 — CID 6944937

IUPACcis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C17H15N3O3/c21-17(16-10-15(16)13-4-2-1-3-5-13)19-18-11-12-6-8-14(9-7-12)20(22)23/h1-9,11,15-16H,10H2,(H,19,21)/b18-11-/t15-,16-/m1/s1
InChIKeyBJGXVDQDCPYDQS-YSRDQRMMSA-N
MW309.33 g/mol
LogP2.85
Rot. Bonds5

About cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 6944937) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID6944937
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Namecis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C17H15N3O3/c21-17(16-10-15(16)13-4-2-1-3-5-13)19-18-11-12-6-8-14(9-7-12)20(22)23/h1-9,11,15-16H,10H2,(H,19,21)/b18-11-/t15-,16-/m1/s1
InChIKeyBJGXVDQDCPYDQS-YSRDQRMMSA-N
XLogP2.85
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 2828223
cis-(1R,2S)-N-[(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129440063
trans-(1R,2R)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6552897
cis-(1R,2S)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6975061
cis-(1R,2S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6975322
trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 1237032
trans-(1S,2S)-2-phenyl-N-(pyridin-4-ylmethylideneamino)cyclopropane-1-carboxamide
CID 129359921
cis-(1S,2R)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129439856
N-[(3,4-dibromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6736120
N-[[4-(diethylamino)phenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3759545
trans-(1R,2R)-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2-phenylcyclopropane-1-carbohydrazide
CID 6557039
trans-(1S,2S)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5394841

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 6944937) is cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(N/N=C\c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is BJGXVDQDCPYDQS-YSRDQRMMSA-N. The full InChI is InChI=1S/C17H15N3O3/c21-17(16-10-15(16)13-4-2-1-3-5-13)19-18-11-12-6-8-14(9-7-12)20(22)23/h1-9,11,15-16H,10H2,(H,19,21)/b18-11-/t15-,16-/m1/s1.
What are the key properties of cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 6944937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).