(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate

C13H15ClN4O4 — CID 2316683

IUPAC(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)ONC1=NCCCCC1
InChIInChI=1S/C13H15ClN4O4/c14-10-6-5-9(8-11(10)18(20)21)16-13(19)22-17-12-4-2-1-3-7-15-12/h5-6,8H,1-4,7H2,(H,15,17)(H,16,19)
InChIKeyHBVILHAMNIGVNO-UHFFFAOYSA-N
MW326.74 g/mol
LogP3.27
Rot. Bonds2

About (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate

(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate (PubChem CID 2316683) has the molecular formula C13H15ClN4O4 and a molecular weight of 326.74 g/mol. Its IUPAC name is (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate.

Molecular Properties

Compound Name(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate
PubChem CID2316683
Molecular FormulaC13H15ClN4O4
Molecular Weight326.74 g/mol
Exact Mass326.08
IUPAC Name(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)ONC1=NCCCCC1
InChIInChI=1S/C13H15ClN4O4/c14-10-6-5-9(8-11(10)18(20)21)16-13(19)22-17-12-4-2-1-3-7-15-12/h5-6,8H,1-4,7H2,(H,15,17)(H,16,19)
InChIKeyHBVILHAMNIGVNO-UHFFFAOYSA-N
XLogP3.27
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(4-chloro-3-nitrophenyl)cyclobutane-1-carboxamide
CID 81178722
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
1-(4-chloro-3-nitrophenyl)-3-(1H-pyrazol-4-yl)urea
CID 60577073
1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea
CID 2779586
methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate
CID 103601678
6-chloro-N-(4-chloro-3-nitrophenyl)pyridazine-3-carboxamide
CID 61040906
(2,3-dichlorophenyl) N-(4-chloro-3-nitrophenyl)carbamate
CID 3391837
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
N'-tert-butyl-N-(4-chloro-3-nitrophenyl)oxamide
CID 108506810
quinolin-8-yl N-(4-chloro-3-nitrophenyl)carbamate
CID 5141993
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
cis-(1S,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013496

Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate?
The IUPAC name of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate (CID 2316683) is (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate.
What is the SMILES notation for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate?
The canonical SMILES for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)ONC1=NCCCCC1.
What is the InChIKey of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate?
The InChIKey is HBVILHAMNIGVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O4/c14-10-6-5-9(8-11(10)18(20)21)16-13(19)22-17-12-4-2-1-3-7-15-12/h5-6,8H,1-4,7H2,(H,15,17)(H,16,19).
What are the key properties of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate?
(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate has a molecular weight of 326.74 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(4-chloro-3-nitrophenyl)carbamate is sourced from PubChem (CID 2316683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).