N,N-dimethyl-3-nitro-4-propoxybenzamide

C12H16N2O4 — CID 58723944

IUPACN,N-dimethyl-3-nitro-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-4-7-18-11-6-5-9(12(15)13(2)3)8-10(11)14(16)17/h5-6,8H,4,7H2,1-3H3
InChIKeyMOPUTXOYHVIEHA-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.09
Rot. Bonds5

About N,N-dimethyl-3-nitro-4-propoxybenzamide

N,N-dimethyl-3-nitro-4-propoxybenzamide (PubChem CID 58723944) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N,N-dimethyl-3-nitro-4-propoxybenzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-nitro-4-propoxybenzamide
PubChem CID58723944
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN,N-dimethyl-3-nitro-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-4-7-18-11-6-5-9(12(15)13(2)3)8-10(11)14(16)17/h5-6,8H,4,7H2,1-3H3
InChIKeyMOPUTXOYHVIEHA-UHFFFAOYSA-N
XLogP2.09
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.09
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

3-nitro-4-propoxybenzoyl chloride
CID 95732806
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one
CID 82064123
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
3-nitro-4-propoxybenzaldehyde
CID 28690176
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
4-(2-ethoxyethylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991065
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-nitro-4-propoxybenzamide?
The IUPAC name of N,N-dimethyl-3-nitro-4-propoxybenzamide (CID 58723944) is N,N-dimethyl-3-nitro-4-propoxybenzamide.
What is the SMILES notation for N,N-dimethyl-3-nitro-4-propoxybenzamide?
The canonical SMILES for N,N-dimethyl-3-nitro-4-propoxybenzamide is CCCOc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-3-nitro-4-propoxybenzamide?
The InChIKey is MOPUTXOYHVIEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-7-18-11-6-5-9(12(15)13(2)3)8-10(11)14(16)17/h5-6,8H,4,7H2,1-3H3.
What are the key properties of N,N-dimethyl-3-nitro-4-propoxybenzamide?
N,N-dimethyl-3-nitro-4-propoxybenzamide has a molecular weight of 252.27 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-nitro-4-propoxybenzamide is sourced from PubChem (CID 58723944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).