[(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid

C12H11N3O8 — CID 87544882

IUPAC[(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid
SMILESCOC(=O)/C(=C\c1cc(C)c([N+](=O)[O-])c([N+](=O)[O-])c1)NC(=O)O
InChIInChI=1S/C12H11N3O8/c1-6-3-7(4-8(11(16)23-2)13-12(17)18)5-9(14(19)20)10(6)15(21)22/h3-5,13H,1-2H3,(H,17,18)/b8-4+
InChIKeyQFMUGGACQVRULD-XBXARRHUSA-N
MW325.23 g/mol
LogP1.59
Rot. Bonds5

About [(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid

[(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid (PubChem CID 87544882) has the molecular formula C12H11N3O8 and a molecular weight of 325.23 g/mol. Its IUPAC name is [(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid
PubChem CID87544882
Molecular FormulaC12H11N3O8
Molecular Weight325.23 g/mol
Exact Mass325.05
IUPAC Name[(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid
SMILESCOC(=O)/C(=C\c1cc(C)c([N+](=O)[O-])c([N+](=O)[O-])c1)NC(=O)O
InChIInChI=1S/C12H11N3O8/c1-6-3-7(4-8(11(16)23-2)13-12(17)18)5-9(14(19)20)10(6)15(21)22/h3-5,13H,1-2H3,(H,17,18)/b8-4+
InChIKeyQFMUGGACQVRULD-XBXARRHUSA-N
XLogP1.59
TPSA161.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate
CID 170994031
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86758837
methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 68703532
methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate
CID 67301814
dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
CID 168568242
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid
CID 171014462
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid?
The IUPAC name of [(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid (CID 87544882) is [(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid.
What is the SMILES notation for [(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid?
The canonical SMILES for [(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid is COC(=O)/C(=C\c1cc(C)c([N+](=O)[O-])c([N+](=O)[O-])c1)NC(=O)O.
What is the InChIKey of [(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid?
The InChIKey is QFMUGGACQVRULD-XBXARRHUSA-N. The full InChI is InChI=1S/C12H11N3O8/c1-6-3-7(4-8(11(16)23-2)13-12(17)18)5-9(14(19)20)10(6)15(21)22/h3-5,13H,1-2H3,(H,17,18)/b8-4+.
What are the key properties of [(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid?
[(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid has a molecular weight of 325.23 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methoxy-1-(3-methyl-4,5-dinitrophenyl)-3-oxoprop-1-en-2-yl]carbamic acid is sourced from PubChem (CID 87544882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).