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

C14H12ClNO3 — CID 163406664

IUPAC(2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(N)cc(OC)c2cc(Cl)ccc12
InChIInChI=1S/C14H12ClNO3/c1-3-13(17)19-14-9-5-4-8(15)6-10(9)12(18-2)7-11(14)16/h3-7H,1,16H2,2H3
InChIKeyCDTCDKGDOYOIEV-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.18
Rot. Bonds3

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

(2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate (PubChem CID 163406664) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is (2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate
PubChem CID163406664
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name(2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(N)cc(OC)c2cc(Cl)ccc12
InChIInChI=1S/C14H12ClNO3/c1-3-13(17)19-14-9-5-4-8(15)6-10(9)12(18-2)7-11(14)16/h3-7H,1,16H2,2H3
InChIKeyCDTCDKGDOYOIEV-UHFFFAOYSA-N
XLogP3.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate
CID 163407082
(7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406697
(2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406382
(7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406551
(2,4-dimethoxy-6-methylnaphthalen-1-yl) prop-2-enoate
CID 163406495
(3-methoxy-7-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406680
(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163407181
(3,4,5-trimethoxyphenyl) prop-2-enoate
CID 100954582
(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
(2-ethyl-4-methoxynaphthalen-1-yl) prop-2-enoate
CID 163406566
[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate
CID 163407115
(2-acetyl-5-chlorophenyl) prop-2-enoate
CID 174666775

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate?
The IUPAC name of (2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate (CID 163406664) is (2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate.
What is the SMILES notation for (2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate?
The canonical SMILES for (2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate is C=CC(=O)Oc1c(N)cc(OC)c2cc(Cl)ccc12.
What is the InChIKey of (2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate?
The InChIKey is CDTCDKGDOYOIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-3-13(17)19-14-9-5-4-8(15)6-10(9)12(18-2)7-11(14)16/h3-7H,1,16H2,2H3.
What are the key properties of (2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate?
(2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate has a molecular weight of 277.71 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate is sourced from PubChem (CID 163406664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).