N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide

C14H19BrN2O4 — CID 106355322

IUPACN-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC(CCBr)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O4/c1-9(2)11(6-7-15)16-14(18)10-4-5-12(17(19)20)13(8-10)21-3/h4-5,8-9,11H,6-7H2,1-3H3,(H,16,18)
InChIKeyCCJKCQSGPGFNOQ-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.14
Rot. Bonds7

About N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide

N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide (PubChem CID 106355322) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
PubChem CID106355322
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC NameN-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC(CCBr)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O4/c1-9(2)11(6-7-15)16-14(18)10-4-5-12(17(19)20)13(8-10)21-3/h4-5,8-9,11H,6-7H2,1-3H3,(H,16,18)
InChIKeyCCJKCQSGPGFNOQ-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-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104783705
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829
N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide
CID 114177838
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961
N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide
CID 106355347
N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737402
N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide
CID 113275998
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 106183180

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide (CID 106355322) is N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)NC(CCBr)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide?
The InChIKey is CCJKCQSGPGFNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-9(2)11(6-7-15)16-14(18)10-4-5-12(17(19)20)13(8-10)21-3/h4-5,8-9,11H,6-7H2,1-3H3,(H,16,18).
What are the key properties of N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide?
N-(1-bromo-4-methylpentan-3-yl)-3-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-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 106355322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).