N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide

C18H15ClN4O3 — CID 18401505

IUPACN-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1=NN=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2C1
InChIInChI=1S/C18H15ClN4O3/c1-11(24)20-10-15-8-13-2-5-14(19)9-17(13)18(22-21-15)12-3-6-16(7-4-12)23(25)26/h2-7,9H,8,10H2,1H3,(H,20,24)
InChIKeyHNNIJPGSGBELFD-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.13
Rot. Bonds4

About N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide

N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide (PubChem CID 18401505) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide
PubChem CID18401505
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC NameN-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1=NN=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2C1
InChIInChI=1S/C18H15ClN4O3/c1-11(24)20-10-15-8-13-2-5-14(19)9-17(13)18(22-21-15)12-3-6-16(7-4-12)23(25)26/h2-7,9H,8,10H2,1H3,(H,20,24)
InChIKeyHNNIJPGSGBELFD-UHFFFAOYSA-N
XLogP3.13
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione
CID 18401508
4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol
CID 135691333
4-chloro-2-(4-nitrophenyl)benzoic acid
CID 175503510
N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide
CID 16866764
3-(4-chlorophenyl)-2-methyl-5-nitro-1H-indene
CID 46868110
N-(6-nitro-3H-isoindol-1-yl)acetamide
CID 162026917
methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene
CID 142273751
6-chloro-N,N-diethyl-4-(4-nitrophenyl)quinolin-2-amine
CID 66704005
N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
CID 170489087
N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
5-chloro-2-hydroxy-N-methyl-N-(4-nitrophenyl)benzamide
CID 141401921

Frequently Asked Questions

What is the IUPAC name of N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide?
The IUPAC name of N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide (CID 18401505) is N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide is CC(=O)NCC1=NN=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2C1.
What is the InChIKey of N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide?
The InChIKey is HNNIJPGSGBELFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-11(24)20-10-15-8-13-2-5-14(19)9-17(13)18(22-21-15)12-3-6-16(7-4-12)23(25)26/h2-7,9H,8,10H2,1H3,(H,20,24).
What are the key properties of N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide?
N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide has a molecular weight of 370.80 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]acetamide is sourced from PubChem (CID 18401505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).