N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide

C14H19BrN2O4 — CID 107157781

IUPACN-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NCC(Br)CC(C)C
InChIInChI=1S/C14H19BrN2O4/c1-9(2)6-10(15)8-16-14(18)12-5-4-11(17(19)20)7-13(12)21-3/h4-5,7,9-10H,6,8H2,1-3H3,(H,16,18)
InChIKeyNRSZZLIIDNAULI-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.14
Rot. Bonds7

About N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide

N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide (PubChem CID 107157781) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide
PubChem CID107157781
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC NameN-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NCC(Br)CC(C)C
InChIInChI=1S/C14H19BrN2O4/c1-9(2)6-10(15)8-16-14(18)12-5-4-11(17(19)20)7-13(12)21-3/h4-5,7,9-10H,6,8H2,1-3H3,(H,16,18)
InChIKeyNRSZZLIIDNAULI-UHFFFAOYSA-N
XLogP3.14
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
4-bromo-N-(2-bromo-4-methylpentyl)-2-methoxybenzamide
CID 107157714
N-(2-amino-3-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104783820
N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104784808
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 104783302
N-(2-bromoprop-2-enyl)-2-methoxy-4-nitrobenzamide
CID 113465196
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104783674
N-(2-bromopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 113452723
5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 104783294
N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide
CID 104783659

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide?
The IUPAC name of N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide (CID 107157781) is N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide is COc1cc([N+](=O)[O-])ccc1C(=O)NCC(Br)CC(C)C.
What is the InChIKey of N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide?
The InChIKey is NRSZZLIIDNAULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-9(2)6-10(15)8-16-14(18)12-5-4-11(17(19)20)7-13(12)21-3/h4-5,7,9-10H,6,8H2,1-3H3,(H,16,18).
What are the key properties of N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide?
N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide has a molecular weight of 359.22 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide is sourced from PubChem (CID 107157781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).