[2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide

C11H8N3O5- — CID 135819620

IUPAC[2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide
SMILESCOc1ccc(/N=C/C(=C=[N-])C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N3O5/c1-19-10-3-2-8(4-9(10)14(17)18)13-6-7(5-12)11(15)16/h2-4,6H,1H3,(H,15,16)/q-1/b13-6+
InChIKeyHSJSHHFHWANWAK-AWNIVKPZSA-N
MW262.20 g/mol
LogP1.56
Rot. Bonds5

About [2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide

[2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide (PubChem CID 135819620) has the molecular formula C11H8N3O5- and a molecular weight of 262.20 g/mol. Its IUPAC name is [2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide.

Molecular Properties

Compound Name[2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide
PubChem CID135819620
Molecular FormulaC11H8N3O5-
Molecular Weight262.20 g/mol
Exact Mass262.05
IUPAC Name[2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide
SMILESCOc1ccc(/N=C/C(=C=[N-])C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N3O5/c1-19-10-3-2-8(4-9(10)14(17)18)13-6-7(5-12)11(15)16/h2-4,6H,1H3,(H,15,16)/q-1/b13-6+
InChIKeyHSJSHHFHWANWAK-AWNIVKPZSA-N
XLogP1.56
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

4-isothiocyanato-1-methoxy-2-nitrobenzene
CID 50998162
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1-(4-methoxy-3-nitrophenyl)-N-[4-[4-[(4-methoxy-3-nitrophenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3951900
4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 135573756
3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 690081
4-methoxy-3-nitrobenzaldehyde
CID 700608
1-(4-chloro-3-nitrophenyl)-N-(3,4-dimethoxyphenyl)methanimine
CID 758987
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081
3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid
CID 87118165
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048

Frequently Asked Questions

What is the IUPAC name of [2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide?
The IUPAC name of [2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide (CID 135819620) is [2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide.
What is the SMILES notation for [2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide?
The canonical SMILES for [2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide is COc1ccc(/N=C/C(=C=[N-])C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of [2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide?
The InChIKey is HSJSHHFHWANWAK-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H8N3O5/c1-19-10-3-2-8(4-9(10)14(17)18)13-6-7(5-12)11(15)16/h2-4,6H,1H3,(H,15,16)/q-1/b13-6+.
What are the key properties of [2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide?
[2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide has a molecular weight of 262.20 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide is sourced from PubChem (CID 135819620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).