methyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate

C14H12N2O4 — CID 2245505

IUPACmethyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C/Nc1cccc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c1-20-14(17)13(16(18)19)9-15-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,15H,1H3/b13-9-
InChIKeyQGTCPZHFCQVWKS-LCYFTJDESA-N
MW272.26 g/mol
LogP2.54
Rot. Bonds4

About methyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate

methyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate (PubChem CID 2245505) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate
PubChem CID2245505
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Namemethyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C/Nc1cccc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c1-20-14(17)13(16(18)19)9-15-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,15H,1H3/b13-9-
InChIKeyQGTCPZHFCQVWKS-LCYFTJDESA-N
XLogP2.54
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate?
The IUPAC name of methyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate (CID 2245505) is methyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate is COC(=O)/C(=C/Nc1cccc2ccccc12)[N+](=O)[O-].
What is the InChIKey of methyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate?
The InChIKey is QGTCPZHFCQVWKS-LCYFTJDESA-N. The full InChI is InChI=1S/C14H12N2O4/c1-20-14(17)13(16(18)19)9-15-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,15H,1H3/b13-9-.
What are the key properties of methyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate?
methyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate has a molecular weight of 272.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(naphthalen-1-ylamino)-2-nitroprop-2-enoate is sourced from PubChem (CID 2245505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).