3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one

C14H17N3O3 — CID 91673292

IUPAC3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCN=Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H17N3O3/c1-10(2)7-14(18)16-6-5-15-9-11-8-12(17(19)20)3-4-13(11)16/h3-4,8-10H,5-7H2,1-2H3
InChIKeyUBJUDROIVDIPHG-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.41
Rot. Bonds3

About 3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one

3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one (PubChem CID 91673292) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one
PubChem CID91673292
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCN=Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H17N3O3/c1-10(2)7-14(18)16-6-5-15-9-11-8-12(17(19)20)3-4-13(11)16/h3-4,8-10H,5-7H2,1-2H3
InChIKeyUBJUDROIVDIPHG-UHFFFAOYSA-N
XLogP2.41
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
CID 3463345
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-5-nitrobenzamide
CID 17335284
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 17335283
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
8-nitro-2,4-dihydroimidazo[1,2-a][1,4]benzodiazepin-1-one
CID 91496260
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 75402610
2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880548
[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 78778072
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one (CID 91673292) is 3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one is CC(C)CC(=O)N1CCN=Cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one?
The InChIKey is UBJUDROIVDIPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10(2)7-14(18)16-6-5-15-9-11-8-12(17(19)20)3-4-13(11)16/h3-4,8-10H,5-7H2,1-2H3.
What are the key properties of 3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one?
3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one has a molecular weight of 275.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(7-nitro-2,3-dihydro-1,4-benzodiazepin-1-yl)butan-1-one is sourced from PubChem (CID 91673292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).