ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate

C20H18ClN3O6 — CID 22071819

IUPACethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
SMILESCCOC(=O)CN1C(=O)CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc21
InChIInChI=1S/C20H18ClN3O6/c1-2-30-19(26)12-23-17-11-14(21)5-8-16(17)22(10-9-18(23)25)20(27)13-3-6-15(7-4-13)24(28)29/h3-8,11H,2,9-10,12H2,1H3
InChIKeyMNJGUHNUYRORSR-UHFFFAOYSA-N
MW431.83 g/mol
LogP3.19
Rot. Bonds5

About ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate

ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate (PubChem CID 22071819) has the molecular formula C20H18ClN3O6 and a molecular weight of 431.83 g/mol. Its IUPAC name is ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
PubChem CID22071819
Molecular FormulaC20H18ClN3O6
Molecular Weight431.83 g/mol
Exact Mass431.09
IUPAC Nameethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
SMILESCCOC(=O)CN1C(=O)CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc21
InChIInChI=1S/C20H18ClN3O6/c1-2-30-19(26)12-23-17-11-14(21)5-8-16(17)22(10-9-18(23)25)20(27)13-3-6-15(7-4-13)24(28)29/h3-8,11H,2,9-10,12H2,1H3
InChIKeyMNJGUHNUYRORSR-UHFFFAOYSA-N
XLogP3.19
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 53.19
H-Bond Donors ≤ 50
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

7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607774
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 3077934
ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate
CID 19608219
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 895005
(3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322651
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate
CID 118347939
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
The IUPAC name of ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate (CID 22071819) is ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
The canonical SMILES for ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate is CCOC(=O)CN1C(=O)CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc21.
What is the InChIKey of ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
The InChIKey is MNJGUHNUYRORSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O6/c1-2-30-19(26)12-23-17-11-14(21)5-8-16(17)22(10-9-18(23)25)20(27)13-3-6-15(7-4-13)24(28)29/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate has a molecular weight of 431.83 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate is sourced from PubChem (CID 22071819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).