1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one

C14H14N2O4 — CID 19288930

IUPAC1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one
SMILES[H]/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(=O)C(C)(C)C
InChIInChI=1S/C14H14N2O4/c1-14(2,3)12(17)10-7-8-6-9(16(18)19)4-5-11(8)20-13(10)15/h4-7,15H,1-3H3/b15-13-
InChIKeyHVUJGTLFBLQLGR-SQFISAMPSA-N
MW274.28 g/mol
LogP3.05
Rot. Bonds2

About 1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one

1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 19288930) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one
PubChem CID19288930
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one
SMILES[H]/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(=O)C(C)(C)C
InChIInChI=1S/C14H14N2O4/c1-14(2,3)12(17)10-7-8-6-9(16(18)19)4-5-11(8)20-13(10)15/h4-7,15H,1-3H3/b15-13-
InChIKeyHVUJGTLFBLQLGR-SQFISAMPSA-N
XLogP3.05
TPSA97.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-imino-6-nitrochromene-3-carbothioamide
CID 5365432
2-imino-N-(4-methoxyphenyl)-6-nitrochromene-3-carboxamide
CID 19573970
N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide
CID 19574015
N-(3-cyanothiophen-2-yl)-2-imino-6-nitrochromene-3-carboxamide
CID 19289075
2-imino-7-nitrochromene-3-carbothioamide
CID 175404681
ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 17379742
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid
CID 53396381
N-methyl-6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 4914940
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493

Frequently Asked Questions

What is the IUPAC name of 1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one (CID 19288930) is 1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one is [H]/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(=O)C(C)(C)C.
What is the InChIKey of 1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is HVUJGTLFBLQLGR-SQFISAMPSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-14(2,3)12(17)10-7-8-6-9(16(18)19)4-5-11(8)20-13(10)15/h4-7,15H,1-3H3/b15-13-.
What are the key properties of 1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one?
1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 274.28 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 19288930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).