(2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate

C15H12ClNO5 — CID 163407082

IUPAC(2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(N)cc(OC(=O)OC)c2cc(Cl)ccc12
InChIInChI=1S/C15H12ClNO5/c1-3-13(18)22-14-9-5-4-8(16)6-10(9)12(7-11(14)17)21-15(19)20-2/h3-7H,1,17H2,2H3
InChIKeyUTCPWLFSRFCUHC-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.31
Rot. Bonds3

About (2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate

(2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate (PubChem CID 163407082) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is (2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate
PubChem CID163407082
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Name(2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(N)cc(OC(=O)OC)c2cc(Cl)ccc12
InChIInChI=1S/C15H12ClNO5/c1-3-13(18)22-14-9-5-4-8(16)6-10(9)12(7-11(14)17)21-15(19)20-2/h3-7H,1,17H2,2H3
InChIKeyUTCPWLFSRFCUHC-UHFFFAOYSA-N
XLogP3.31
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate
CID 163406664
(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163407181
(7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406697
(7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406551
(7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406806
[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 163406887
(2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406382
(2-amino-4-methoxycarbonyloxy-6-methylnaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406991
(4,7-diaminonaphthalen-1-yl) prop-2-enoate
CID 141212743
(3-methoxy-7-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406680
(5-chloro-2-methoxyphenyl) methyl carbonate
CID 170342081
[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate
CID 163407115

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate?
The IUPAC name of (2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate (CID 163407082) is (2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate.
What is the SMILES notation for (2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate?
The canonical SMILES for (2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate is C=CC(=O)Oc1c(N)cc(OC(=O)OC)c2cc(Cl)ccc12.
What is the InChIKey of (2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate?
The InChIKey is UTCPWLFSRFCUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-3-13(18)22-14-9-5-4-8(16)6-10(9)12(7-11(14)17)21-15(19)20-2/h3-7H,1,17H2,2H3.
What are the key properties of (2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate?
(2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate has a molecular weight of 321.72 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate is sourced from PubChem (CID 163407082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).