N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

C17H15N3O3 — CID 2828223

IUPACN-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NN=Cc1cccc([N+](=O)[O-])c1)C1CC1c1ccccc1
InChIInChI=1S/C17H15N3O3/c21-17(16-10-15(16)13-6-2-1-3-7-13)19-18-11-12-5-4-8-14(9-12)20(22)23/h1-9,11,15-16H,10H2,(H,19,21)
InChIKeyXWSCVMAVNUNPBO-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.85
Rot. Bonds5

About N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 2828223) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID2828223
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC NameN-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NN=Cc1cccc([N+](=O)[O-])c1)C1CC1c1ccccc1
InChIInChI=1S/C17H15N3O3/c21-17(16-10-15(16)13-6-2-1-3-7-13)19-18-11-12-5-4-8-14(9-12)20(22)23/h1-9,11,15-16H,10H2,(H,19,21)
InChIKeyXWSCVMAVNUNPBO-UHFFFAOYSA-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

cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6944937
trans-(1S,2S)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5394841
N-[(3-chlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 2832952
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
N-[(Z)-(3-nitrophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420088
N-[(E)-(3-nitrophenyl)methylideneamino]cyclopentanecarboxamide
CID 139230612
N-[(3,4-dibromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6736120
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
trans-(1S,2S)-2-phenyl-N-(pyridin-4-ylmethylideneamino)cyclopropane-1-carboxamide
CID 129359921
cis-(1R,2S)-N-[(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129440063

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 2828223) is N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(NN=Cc1cccc([N+](=O)[O-])c1)C1CC1c1ccccc1.
What is the InChIKey of N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is XWSCVMAVNUNPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c21-17(16-10-15(16)13-6-2-1-3-7-13)19-18-11-12-5-4-8-14(9-12)20(22)23/h1-9,11,15-16H,10H2,(H,19,21).
What are the key properties of N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
N-[(3-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 N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 2828223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).