[(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate

C18H16N2O6 — CID 41314563

IUPAC[(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate
SMILESCOc1ccc2c(c1)O[C@@H](C)C/C2=N\OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6/c1-11-9-16(15-8-7-14(24-2)10-17(15)25-11)19-26-18(21)12-3-5-13(6-4-12)20(22)23/h3-8,10-11H,9H2,1-2H3/b19-16+/t11-/m0/s1
InChIKeyIHAAMTUJWINPPX-CMOQCGFASA-N
MW356.33 g/mol
LogP3.34
Rot. Bonds4

About [(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate

[(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate (PubChem CID 41314563) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is [(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate
PubChem CID41314563
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name[(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate
SMILESCOc1ccc2c(c1)O[C@@H](C)C/C2=N\OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6/c1-11-9-16(15-8-7-14(24-2)10-17(15)25-11)19-26-18(21)12-3-5-13(6-4-12)20(22)23/h3-8,10-11H,9H2,1-2H3/b19-16+/t11-/m0/s1
InChIKeyIHAAMTUJWINPPX-CMOQCGFASA-N
XLogP3.34
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

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Related Compounds

[(Z)-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] acetate
CID 6160056
[(E)-[(2R)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] thiophene-2-carboxylate
CID 40545804
[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] thiophene-2-carboxylate
CID 3855654
[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate
CID 3930546
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate
CID 754830
(1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one
CID 132819586
(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 40595579
[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5347342
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate
CID 5347199
methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate
CID 121301448
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate?
The IUPAC name of [(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate (CID 41314563) is [(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate.
What is the SMILES notation for [(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate?
The canonical SMILES for [(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate is COc1ccc2c(c1)O[C@@H](C)C/C2=N\OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate?
The InChIKey is IHAAMTUJWINPPX-CMOQCGFASA-N. The full InChI is InChI=1S/C18H16N2O6/c1-11-9-16(15-8-7-14(24-2)10-17(15)25-11)19-26-18(21)12-3-5-13(6-4-12)20(22)23/h3-8,10-11H,9H2,1-2H3/b19-16+/t11-/m0/s1.
What are the key properties of [(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate?
[(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate has a molecular weight of 356.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate is sourced from PubChem (CID 41314563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).