3-bromo-5-nitro-4-(propylamino)benzamide

C10H12BrN3O3 — CID 147751999

IUPAC3-bromo-5-nitro-4-(propylamino)benzamide
SMILESCCCNc1c(Br)cc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrN3O3/c1-2-3-13-9-7(11)4-6(10(12)15)5-8(9)14(16)17/h4-5,13H,2-3H2,1H3,(H2,12,15)
InChIKeyHCJMUQSQZATLAU-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.28
Rot. Bonds5

About 3-bromo-5-nitro-4-(propylamino)benzamide

3-bromo-5-nitro-4-(propylamino)benzamide (PubChem CID 147751999) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is 3-bromo-5-nitro-4-(propylamino)benzamide.

Molecular Properties

Compound Name3-bromo-5-nitro-4-(propylamino)benzamide
PubChem CID147751999
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name3-bromo-5-nitro-4-(propylamino)benzamide
SMILESCCCNc1c(Br)cc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrN3O3/c1-2-3-13-9-7(11)4-6(10(12)15)5-8(9)14(16)17/h4-5,13H,2-3H2,1H3,(H2,12,15)
InChIKeyHCJMUQSQZATLAU-UHFFFAOYSA-N
XLogP2.28
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.28
H-Bond Donors ≤ 52
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

3-chloro-5-nitro-4-(propylamino)benzamide
CID 62167214
3-bromo-4-formamido-5-nitrobenzamide
CID 168654272
N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide
CID 62172404
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride
CID 156695346
3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
CID 175091688
4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide
CID 169366418
4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid
CID 131986543
3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide
CID 62170942
3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
2-bromo-4-chloro-N-ethyl-6-nitroaniline
CID 134174808

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-4-(propylamino)benzamide?
The IUPAC name of 3-bromo-5-nitro-4-(propylamino)benzamide (CID 147751999) is 3-bromo-5-nitro-4-(propylamino)benzamide.
What is the SMILES notation for 3-bromo-5-nitro-4-(propylamino)benzamide?
The canonical SMILES for 3-bromo-5-nitro-4-(propylamino)benzamide is CCCNc1c(Br)cc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-5-nitro-4-(propylamino)benzamide?
The InChIKey is HCJMUQSQZATLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c1-2-3-13-9-7(11)4-6(10(12)15)5-8(9)14(16)17/h4-5,13H,2-3H2,1H3,(H2,12,15).
What are the key properties of 3-bromo-5-nitro-4-(propylamino)benzamide?
3-bromo-5-nitro-4-(propylamino)benzamide has a molecular weight of 302.13 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-4-(propylamino)benzamide is sourced from PubChem (CID 147751999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).