4-(2,4-DIAMINO-5-(3-CHLORO-2-HO-5-NITRO-PHENYLAZO)-PHENOXY)-BENZOIC ACID, NA

C19H14ClN5NaO6 — CID 137228301

IUPAC—
SMILESNc1cc(N)c(Oc2ccc(C(=O)O)cc2)cc1/N=N/c1cc([N+](=O)[O-])cc(Cl)c1O.[Na]
InChIInChI=1S/C19H14ClN5O6.Na/c20-12-5-10(25(29)30)6-16(18(12)26)24-23-15-8-17(14(22)7-13(15)21)31-11-3-1-9(2-4-11)19(27)28;/h1-8,26H,21-22H2,(H,27,28);/b24-23+;
InChIKeyNFTIWJZPAKQIGI-XMXXDQCKSA-N
MW466.79 g/mol
LogP4.64
Rot. Bonds6

About 4-(2,4-DIAMINO-5-(3-CHLORO-2-HO-5-NITRO-PHENYLAZO)-PHENOXY)-BENZOIC ACID, NA

4-(2,4-DIAMINO-5-(3-CHLORO-2-HO-5-NITRO-PHENYLAZO)-PHENOXY)-BENZOIC ACID, NA (PubChem CID 137228301) has the molecular formula C19H14ClN5NaO6 and a molecular weight of 466.79 g/mol.

Molecular Properties

Compound Name4-(2,4-DIAMINO-5-(3-CHLORO-2-HO-5-NITRO-PHENYLAZO)-PHENOXY)-BENZOIC ACID, NA
PubChem CID137228301
Molecular FormulaC19H14ClN5NaO6
Molecular Weight466.79 g/mol
Exact Mass466.05
IUPAC Name—
SMILESNc1cc(N)c(Oc2ccc(C(=O)O)cc2)cc1/N=N/c1cc([N+](=O)[O-])cc(Cl)c1O.[Na]
InChIInChI=1S/C19H14ClN5O6.Na/c20-12-5-10(25(29)30)6-16(18(12)26)24-23-15-8-17(14(22)7-13(15)21)31-11-3-1-9(2-4-11)19(27)28;/h1-8,26H,21-22H2,(H,27,28);/b24-23+;
InChIKeyNFTIWJZPAKQIGI-XMXXDQCKSA-N
XLogP4.64
TPSA186.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.79
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-nitrophenyl)diazenyl]-6-phenoxybenzene-1,3-diamine
CID 163625810
4-(3-amino-5-nitrophenoxy)benzoic acid
CID 174260769
4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid
CID 122388831
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
4-chloro-6-[(3,5-dinitrophenyl)diazenyl]benzene-1,3-diamine
CID 87880039
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
4-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66092885
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone
CID 20519127
pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate
CID 170840577
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
4-amino-3-(4-carbamoylphenoxy)benzoic acid
CID 82796681
1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991778

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-DIAMINO-5-(3-CHLORO-2-HO-5-NITRO-PHENYLAZO)-PHENOXY)-BENZOIC ACID, NA?
The IUPAC name of 4-(2,4-DIAMINO-5-(3-CHLORO-2-HO-5-NITRO-PHENYLAZO)-PHENOXY)-BENZOIC ACID, NA (CID 137228301) is not available.
What is the SMILES notation for 4-(2,4-DIAMINO-5-(3-CHLORO-2-HO-5-NITRO-PHENYLAZO)-PHENOXY)-BENZOIC ACID, NA?
The canonical SMILES for 4-(2,4-DIAMINO-5-(3-CHLORO-2-HO-5-NITRO-PHENYLAZO)-PHENOXY)-BENZOIC ACID, NA is Nc1cc(N)c(Oc2ccc(C(=O)O)cc2)cc1/N=N/c1cc([N+](=O)[O-])cc(Cl)c1O.[Na].
What is the InChIKey of 4-(2,4-DIAMINO-5-(3-CHLORO-2-HO-5-NITRO-PHENYLAZO)-PHENOXY)-BENZOIC ACID, NA?
The InChIKey is NFTIWJZPAKQIGI-XMXXDQCKSA-N. The full InChI is InChI=1S/C19H14ClN5O6.Na/c20-12-5-10(25(29)30)6-16(18(12)26)24-23-15-8-17(14(22)7-13(15)21)31-11-3-1-9(2-4-11)19(27)28;/h1-8,26H,21-22H2,(H,27,28);/b24-23+;.
What are the key properties of 4-(2,4-DIAMINO-5-(3-CHLORO-2-HO-5-NITRO-PHENYLAZO)-PHENOXY)-BENZOIC ACID, NA?
4-(2,4-DIAMINO-5-(3-CHLORO-2-HO-5-NITRO-PHENYLAZO)-PHENOXY)-BENZOIC ACID, NA has a molecular weight of 466.79 g/mol, XLogP of 4.64, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-DIAMINO-5-(3-CHLORO-2-HO-5-NITRO-PHENYLAZO)-PHENOXY)-BENZOIC ACID, NA is sourced from PubChem (CID 137228301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).