4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one

C18H14ClN3O3 — CID 66486914

IUPAC4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one
SMILESC=CCN1C(=O)CC(c2ccccc2Cl)=Nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H14ClN3O3/c1-2-9-21-17-8-7-12(22(24)25)10-16(17)20-15(11-18(21)23)13-5-3-4-6-14(13)19/h2-8,10H,1,9,11H2
InChIKeyRCTYYRCEEJTCHA-UHFFFAOYSA-N
MW355.78 g/mol
LogP4.29
Rot. Bonds4

About 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one

4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one (PubChem CID 66486914) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one
PubChem CID66486914
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one
SMILESC=CCN1C(=O)CC(c2ccccc2Cl)=Nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H14ClN3O3/c1-2-9-21-17-8-7-12(22(24)25)10-16(17)20-15(11-18(21)23)13-5-3-4-6-14(13)19/h2-8,10H,1,9,11H2
InChIKeyRCTYYRCEEJTCHA-UHFFFAOYSA-N
XLogP4.29
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-phenyl-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one
CID 15992203
1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one
CID 66486465
1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one
CID 77051367
5-(2-chlorophenyl)-7-(dimethylamino)-1-prop-2-enyl-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110181032
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one
CID 152751335
2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione
CID 4676161
3-amino-4-(2-chlorophenyl)-6-nitro-3H-quinolin-2-one
CID 85497510
2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine
CID 11837326
1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine
CID 21431456
(4aR,5S)-8-nitro-1'-prop-2-enyl-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
CID 11895216
5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 19865803

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one (CID 66486914) is 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one is C=CCN1C(=O)CC(c2ccccc2Cl)=Nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one?
The InChIKey is RCTYYRCEEJTCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-2-9-21-17-8-7-12(22(24)25)10-16(17)20-15(11-18(21)23)13-5-3-4-6-14(13)19/h2-8,10H,1,9,11H2.
What are the key properties of 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one?
4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one has a molecular weight of 355.78 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 66486914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).