[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate

C17H17N3O5 — CID 6851021

IUPAC[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate
SMILESCc1ccccc1O[C@@H](C)C(=O)O/N=C(/N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O5/c1-11-6-3-4-9-15(11)24-12(2)17(21)25-19-16(18)13-7-5-8-14(10-13)20(22)23/h3-10,12H,1-2H3,(H2,18,19)/t12-/m0/s1
InChIKeyMQMQHIOKOFCQAY-LBPRGKRZSA-N
MW343.34 g/mol
LogP2.53
Rot. Bonds6

About [(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate

[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate (PubChem CID 6851021) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate
PubChem CID6851021
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate
SMILESCc1ccccc1O[C@@H](C)C(=O)O/N=C(/N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O5/c1-11-6-3-4-9-15(11)24-12(2)17(21)25-19-16(18)13-7-5-8-14(10-13)20(22)23/h3-10,12H,1-2H3,(H2,18,19)/t12-/m0/s1
InChIKeyMQMQHIOKOFCQAY-LBPRGKRZSA-N
XLogP2.53
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911415
[(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343568
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
CID 5332695
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2869264
[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate
CID 2841936
N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 94623549
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 6034101
N'-[2-(2-methylphenoxy)butanoyl]-3-nitrobenzohydrazide
CID 4932128
[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate
CID 2977145
[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952205
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
CID 2943678
N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 4945052

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate?
The IUPAC name of [(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate (CID 6851021) is [(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate.
What is the SMILES notation for [(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate?
The canonical SMILES for [(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate is Cc1ccccc1O[C@@H](C)C(=O)O/N=C(/N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate?
The InChIKey is MQMQHIOKOFCQAY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11-6-3-4-9-15(11)24-12(2)17(21)25-19-16(18)13-7-5-8-14(10-13)20(22)23/h3-10,12H,1-2H3,(H2,18,19)/t12-/m0/s1.
What are the key properties of [(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate?
[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate has a molecular weight of 343.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate is sourced from PubChem (CID 6851021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).