N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide

C12H15ClN2O5 — CID 106183180

IUPACN-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
SMILESCOCC(CCl)NC(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H15ClN2O5/c1-19-7-9(6-13)14-12(16)8-3-4-10(15(17)18)11(5-8)20-2/h3-5,9H,6-7H2,1-2H3,(H,14,16)
InChIKeyJUHYWIYBUOPPAV-UHFFFAOYSA-N
MW302.71 g/mol
LogP1.59
Rot. Bonds7

About N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide

N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide (PubChem CID 106183180) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
PubChem CID106183180
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
SMILESCOCC(CCl)NC(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H15ClN2O5/c1-19-7-9(6-13)14-12(16)8-3-4-10(15(17)18)11(5-8)20-2/h3-5,9H,6-7H2,1-2H3,(H,14,16)
InChIKeyJUHYWIYBUOPPAV-UHFFFAOYSA-N
XLogP1.59
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737402
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104783705
2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
CID 104783331
4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide
CID 97062743
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961
4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide
CID 99576799
N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
CID 106355322
N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide
CID 106156275
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide (CID 106183180) is N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide is COCC(CCl)NC(=O)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide?
The InChIKey is JUHYWIYBUOPPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-19-7-9(6-13)14-12(16)8-3-4-10(15(17)18)11(5-8)20-2/h3-5,9H,6-7H2,1-2H3,(H,14,16).
What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide?
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide has a molecular weight of 302.71 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 106183180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).