N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide

C12H14Cl2N2O4 — CID 104784855

IUPACN-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NC(C)(CCl)CCl
InChIInChI=1S/C12H14Cl2N2O4/c1-12(6-13,7-14)15-11(17)9-4-3-8(16(18)19)5-10(9)20-2/h3-5H,6-7H2,1-2H3,(H,15,17)
InChIKeyXPMRLGXYOITOOS-UHFFFAOYSA-N
MW321.16 g/mol
LogP2.57
Rot. Bonds6

About N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide

N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide (PubChem CID 104784855) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide
PubChem CID104784855
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC NameN-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NC(C)(CCl)CCl
InChIInChI=1S/C12H14Cl2N2O4/c1-12(6-13,7-14)15-11(17)9-4-3-8(16(18)19)5-10(9)20-2/h3-5H,6-7H2,1-2H3,(H,15,17)
InChIKeyXPMRLGXYOITOOS-UHFFFAOYSA-N
XLogP2.57
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 52.57
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,2-dimethoxy-4-nitrobenzamide
CID 44632214
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104783674
N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104784808
2-methoxy-4-nitrobenzoate
CID 6995516
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide
CID 114758144
N-(2-bromoprop-2-enyl)-2-methoxy-4-nitrobenzamide
CID 113465196
N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide
CID 104783373
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-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide?
The IUPAC name of N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide (CID 104784855) is N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide is COc1cc([N+](=O)[O-])ccc1C(=O)NC(C)(CCl)CCl.
What is the InChIKey of N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide?
The InChIKey is XPMRLGXYOITOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-12(6-13,7-14)15-11(17)9-4-3-8(16(18)19)5-10(9)20-2/h3-5H,6-7H2,1-2H3,(H,15,17).
What are the key properties of N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide?
N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide has a molecular weight of 321.16 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104784855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).