(1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone

C14H14N2O5 — CID 67699800

IUPAC(1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)C2(N)C=CC=CC2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O5/c1-21-11-8-9(5-6-10(11)16(19)20)13(18)14(15)7-3-2-4-12(14)17/h2-8,12,17H,15H2,1H3
InChIKeyJBHWXGJNLNVBBZ-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.97
Rot. Bonds4

About (1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone

(1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone (PubChem CID 67699800) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is (1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone
PubChem CID67699800
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)C2(N)C=CC=CC2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O5/c1-21-11-8-9(5-6-10(11)16(19)20)13(18)14(15)7-3-2-4-12(14)17/h2-8,12,17H,15H2,1H3
InChIKeyJBHWXGJNLNVBBZ-UHFFFAOYSA-N
XLogP0.97
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
4-(1-chloroethenyl)-2-methoxy-1-nitrobenzene
CID 143994259
2-(3-methoxy-4-nitrobenzoyl)propanedinitrile
CID 104783464
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681
N-(1-amino-2-cyclopropylpropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737293
N-cyano-3-methoxy-4-nitrobenzamide
CID 104783612
1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
CID 104783510
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555

Frequently Asked Questions

What is the IUPAC name of (1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone?
The IUPAC name of (1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone (CID 67699800) is (1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone.
What is the SMILES notation for (1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone?
The canonical SMILES for (1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone is COc1cc(C(=O)C2(N)C=CC=CC2O)ccc1[N+](=O)[O-].
What is the InChIKey of (1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone?
The InChIKey is JBHWXGJNLNVBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-21-11-8-9(5-6-10(11)16(19)20)13(18)14(15)7-3-2-4-12(14)17/h2-8,12,17H,15H2,1H3.
What are the key properties of (1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone?
(1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone has a molecular weight of 290.28 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone is sourced from PubChem (CID 67699800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).