N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide

C14H19ClN2O4 — CID 114304700

IUPACN-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19ClN2O4/c1-4-14(5-2,9-15)16-13(18)10-6-7-12(21-3)11(8-10)17(19)20/h6-8H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyJBESFSNJDIPTDP-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.13
Rot. Bonds7

About N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide

N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 114304700) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
PubChem CID114304700
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19ClN2O4/c1-4-14(5-2,9-15)16-13(18)10-6-7-12(21-3)11(8-10)17(19)20/h6-8H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyJBESFSNJDIPTDP-UHFFFAOYSA-N
XLogP3.13
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.13
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-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 62517246
N-[3-(bromomethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114315382
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
CID 114304525
N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide
CID 61119589
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
CID 114305964
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide (CID 114304700) is N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide is CCC(CC)(CCl)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is JBESFSNJDIPTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-4-14(5-2,9-15)16-13(18)10-6-7-12(21-3)11(8-10)17(19)20/h6-8H,4-5,9H2,1-3H3,(H,16,18).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide?
N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 314.77 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 114304700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).