N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide

C14H16ClN3O3 — CID 6875715

IUPACN-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1
InChIInChI=1S/C14H16ClN3O3/c15-13-7-6-12(18(20)21)8-11(13)9-16-17-14(19)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,17,19)/b16-9+
InChIKeyMVMGKDHOCVLZCN-CXUHLZMHSA-N
MW309.75 g/mol
LogP3.28
Rot. Bonds4

About N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide

N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide (PubChem CID 6875715) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide
PubChem CID6875715
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC NameN-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1
InChIInChI=1S/C14H16ClN3O3/c15-13-7-6-12(18(20)21)8-11(13)9-16-17-14(19)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,17,19)/b16-9+
InChIKeyMVMGKDHOCVLZCN-CXUHLZMHSA-N
XLogP3.28
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide?
The IUPAC name of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide (CID 6875715) is N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide.
What is the SMILES notation for N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide?
The canonical SMILES for N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1.
What is the InChIKey of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide?
The InChIKey is MVMGKDHOCVLZCN-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c15-13-7-6-12(18(20)21)8-11(13)9-16-17-14(19)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,17,19)/b16-9+.
What are the key properties of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide?
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide has a molecular weight of 309.75 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide is sourced from PubChem (CID 6875715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).